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PUBCHEM-ZINC05493865

 MMsINC code: MMs03285920
Type: Neutral
Formula: C22H21N3O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1cc(ccc1)C(=O)NC(C)c1cc
ccc1
InChI:   InChI=1/C22H21N3O6S/c1-15(16-7-4-3-5-8-16)23-22(26)17-9-6-10-19(13-17)32(29,30)24-20-14-18(25(27)28)11-12-21(20)31-2/h3-15,24H,1-2H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.491 g/mol  logS: -6.12857  SlogP: 3.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196483  Sterimol/B1: 3.20308  Sterimol/B2: 4.99162  Sterimol/B3: 6.03227
  Sterimol/B4: 7.62565  Sterimol/L: 15.8393 
 
 Surface and Volume Properties
  Accessible surface: 695.006  Positive charged surface: 360.039  Negative charged surface: 334.968  Volume: 396.75
  Hydrophobic surface: 496.185  Hydrophilic surface: 198.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.